QKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C24 | sing | 1.39Å | 1.35Å | |
| C24 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
| N26 | C03 | sing | 1.33Å | 1.34Å | Aromatic |
| N23 | C21 | doub | 1.33Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | N22 | sing | 1.39Å | 1.35Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C04 | O05 | sing | 1.36Å | 1.40Å | |
| O05 | C06 | sing | 1.43Å | 1.46Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C20 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.58Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.38Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C17 | O18 | doub | 1.21Å | 1.24Å | |
| C17 | O19 | sing | 1.34Å | 1.25Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| N22 | H20 | sing | 0.97Å | 1.00Å | |
| N22 | H21 | sing | 0.97Å | 1.00Å | |
| N25 | H22 | sing | 0.97Å | 1.00Å | |
| N25 | H23 | sing | 0.97Å | 1.00Å | |
| O19 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C24 | N26 | 118.0° | 119.1° |
| N25 | C24 | N23 | 117.6° | 119.1° |
| C24 | N25 | H22 | 109.5° | 120.0° |
| C24 | N25 | H23 | 109.5° | 120.0° |
| N26 | C24 | N23 | 124.5° | 121.8° |
| C24 | N26 | C03 | 119.5° | 120.9° |
| C24 | N23 | C21 | 116.9° | 120.7° |
| N26 | C03 | C02 | 117.6° | 120.4° |
| N26 | C03 | C04 | 120.1° | 119.3° |
| N23 | C21 | C04 | 121.5° | 119.0° |
| N23 | C21 | N22 | 118.5° | 120.5° |
| C02 | C03 | C04 | 122.2° | 120.4° |
| C03 | C02 | C01 | 108.3° | 109.5° |
| C03 | C02 | H10 | 109.8° | 109.5° |
| C03 | C02 | H11 | 109.8° | 109.5° |
| C03 | C04 | C21 | 117.5° | 118.4° |
| C03 | C04 | O05 | 122.6° | 120.8° |
| C04 | C21 | N22 | 119.9° | 120.5° |
| C21 | C04 | O05 | 119.8° | 120.8° |
| C21 | N22 | H20 | 109.5° | 120.0° |
| C21 | N22 | H21 | 109.5° | 119.9° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.4° | 109.5° |
| C01 | C02 | H10 | 109.8° | 109.4° |
| C01 | C02 | H11 | 109.8° | 109.5° |
| C04 | O05 | C06 | 116.7° | 117.0° |
| O05 | C06 | C07 | 105.1° | 109.5° |
| O05 | C06 | H12 | 110.6° | 109.5° |
| O05 | C06 | H13 | 110.5° | 109.4° |
| C06 | C07 | C08 | 109.7° | 109.5° |
| C07 | C06 | H12 | 110.6° | 109.5° |
| C07 | C06 | H13 | 110.6° | 109.5° |
| C06 | C07 | H14 | 109.4° | 109.5° |
| C06 | C07 | H15 | 109.4° | 109.5° |
| C14 | C15 | C16 | 115.8° | 109.5° |
| C15 | C14 | C13 | 120.3° | 120.0° |
| C15 | C14 | C20 | 121.2° | 120.0° |
| C14 | C15 | H3 | 107.9° | 109.4° |
| C14 | C15 | H4 | 107.9° | 109.4° |
| C15 | C16 | C17 | 109.0° | 109.5° |
| C16 | C15 | H3 | 107.9° | 109.5° |
| C16 | C15 | H4 | 107.9° | 109.5° |
| C15 | C16 | H5 | 109.6° | 109.4° |
| C15 | C16 | H6 | 109.6° | 109.5° |
| C13 | C14 | C20 | 118.5° | 120.1° |
| C14 | C13 | C12 | 121.4° | 120.1° |
| C14 | C13 | H18 | 119.3° | 120.0° |
| C14 | C20 | C10 | 119.8° | 119.9° |
| C14 | C20 | H19 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C13 | C12 | H2 | 120.1° | 120.0° |
| C12 | C13 | H18 | 119.3° | 119.9° |
| C07 | C08 | O09 | 104.7° | 109.5° |
| C08 | C07 | H14 | 109.4° | 109.4° |
| C08 | C07 | H15 | 109.4° | 109.5° |
| C07 | C08 | H16 | 110.6° | 109.5° |
| C07 | C08 | H17 | 110.7° | 109.5° |
| C20 | C10 | C11 | 121.2° | 119.9° |
| C20 | C10 | O09 | 124.4° | 120.0° |
| C10 | C20 | H19 | 120.1° | 120.1° |
| C12 | C11 | C10 | 119.3° | 119.9° |
| C12 | C11 | H1 | 120.3° | 120.1° |
| C11 | C12 | H2 | 120.1° | 119.9° |
| C16 | C17 | O18 | 116.0° | 120.0° |
| C16 | C17 | O19 | 114.9° | 120.0° |
| C17 | C16 | H5 | 109.6° | 109.4° |
| C17 | C16 | H6 | 109.6° | 109.5° |
| C11 | C10 | O09 | 114.4° | 120.1° |
| C10 | C11 | H1 | 120.3° | 120.0° |
| C10 | O09 | C08 | 121.8° | 117.0° |
| O09 | C08 | H16 | 110.7° | 109.5° |
| O09 | C08 | H17 | 110.7° | 109.4° |
| O18 | C17 | O19 | 129.0° | 120.0° |
| C17 | O19 | H24 | 109.5° | 117.0° |
| H3 | C15 | H4 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H10 | C02 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.4° | 109.4° |
| H16 | C08 | H17 | 109.5° | 109.4° |
| H20 | N22 | H21 | 109.5° | 120.0° |
| H22 | N25 | H23 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C24 | N26 | N23 | 179.8° | 179.5° |
| N25 | C24 | N26 | C03 | 179.1° | 180.0° |
| N25 | C24 | N23 | C21 | 180.0° | 179.7° |
| C24 | N25 | H22 | H23 | 120.0° | 180.0° |
| N26 | C24 | N23 | C21 | 0.1° | 0.2° |
| C24 | N26 | C03 | C02 | 179.8° | 179.7° |
| C24 | N26 | C03 | C04 | 1.8° | 0.5° |
| N26 | C24 | N25 | H22 | 0.0° | 0.0° |
| N26 | C24 | N25 | H23 | 120.0° | 180.0° |
| N23 | C24 | N26 | C03 | 1.0° | 0.5° |
| C24 | N23 | C21 | C04 | 0.0° | 0.0° |
| C24 | N23 | C21 | N22 | 179.6° | 179.9° |
| N23 | C24 | N25 | H22 | 179.9° | 179.4° |
| N23 | C24 | N25 | H23 | 60.1° | 0.6° |
| N26 | C03 | C02 | C04 | 177.9° | 179.8° |
| N26 | C03 | C04 | C21 | 1.7° | 0.2° |
| N26 | C03 | C02 | C01 | 66.9° | 90.2° |
| N26 | C03 | C04 | O05 | 179.6° | 179.8° |
| N26 | C03 | C02 | H10 | 173.3° | 149.8° |
| N26 | C03 | C02 | H11 | 53.0° | 29.8° |
| N23 | C21 | C04 | C03 | 0.8° | 0.0° |
| N23 | C21 | C04 | N22 | 179.6° | 179.9° |
| N23 | C21 | C04 | O05 | 179.6° | 180.0° |
| N23 | C21 | N22 | H20 | 0.0° | 180.0° |
| N23 | C21 | N22 | H21 | 120.0° | 0.0° |
| C02 | C03 | C04 | C21 | 179.5° | 180.0° |
| C03 | C02 | C01 | H10 | 119.8° | 120.0° |
| C03 | C02 | C01 | H11 | 119.8° | 120.0° |
| C02 | C03 | C04 | O05 | 1.7° | 0.0° |
| C03 | C02 | C01 | H7 | 180.0° | 180.0° |
| C03 | C02 | C01 | H8 | 60.0° | 60.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | H10 | H11 | 120.6° | 120.0° |
| C03 | C04 | C21 | O05 | 178.8° | 180.0° |
| C03 | C04 | C21 | N22 | 179.6° | 179.9° |
| C04 | C03 | C02 | C01 | 111.0° | 90.0° |
| C03 | C04 | O05 | C06 | 99.7° | 90.0° |
| C04 | C03 | C02 | H10 | 8.8° | 30.0° |
| C04 | C03 | C02 | H11 | 129.1° | 150.0° |
| C21 | C04 | O05 | C06 | 81.6° | 90.0° |
| C04 | C21 | N22 | H20 | 179.6° | 0.0° |
| C04 | C21 | N22 | H21 | 60.4° | 180.0° |
| N22 | C21 | C04 | O05 | 0.8° | 0.0° |
| C21 | N22 | H20 | H21 | 120.0° | 180.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 119.9° |
| C01 | C02 | H10 | H11 | 120.6° | 120.0° |
| C04 | O05 | C06 | C07 | 174.2° | 180.0° |
| C04 | O05 | C06 | H12 | 54.9° | 60.0° |
| C04 | O05 | C06 | H13 | 66.5° | 60.0° |
| O05 | C06 | C07 | H12 | 119.3° | 120.0° |
| O05 | C06 | C07 | H13 | 119.3° | 119.9° |
| O05 | C06 | C07 | C08 | 69.1° | 180.0° |
| O05 | C06 | H12 | H13 | 122.0° | 119.9° |
| O05 | C06 | C07 | H14 | 170.9° | 60.1° |
| O05 | C06 | C07 | H15 | 51.0° | 59.9° |
| C06 | C07 | C08 | H14 | 120.1° | 120.0° |
| C06 | C07 | C08 | H15 | 120.1° | 120.1° |
| C06 | C07 | C08 | O09 | 62.5° | 180.0° |
| C07 | C06 | H12 | H13 | 122.0° | 120.0° |
| C06 | C07 | H14 | H15 | 119.9° | 120.0° |
| C06 | C07 | C08 | H16 | 178.3° | 59.9° |
| C06 | C07 | C08 | H17 | 56.7° | 60.0° |
| C14 | C15 | C16 | H3 | 120.9° | 120.0° |
| C14 | C15 | C16 | H4 | 121.0° | 120.0° |
| C15 | C14 | C13 | C20 | 179.8° | 179.7° |
| C15 | C14 | C13 | C12 | 179.7° | 179.9° |
| C15 | C14 | C20 | C10 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 147.5° | 180.0° |
| C14 | C15 | H3 | H4 | 117.1° | 119.9° |
| C14 | C15 | C16 | H5 | 27.5° | 60.0° |
| C14 | C15 | C16 | H6 | 92.6° | 60.0° |
| C15 | C14 | C13 | H18 | 0.3° | 0.1° |
| C15 | C14 | C20 | H19 | 0.1° | 0.0° |
| C16 | C15 | C14 | C13 | 174.2° | 90.0° |
| C16 | C15 | C14 | C20 | 6.0° | 89.7° |
| C15 | C16 | C17 | H5 | 120.0° | 119.9° |
| C15 | C16 | C17 | H6 | 119.9° | 120.1° |
| C15 | C16 | C17 | O18 | 176.0° | 0.0° |
| C15 | C16 | C17 | O19 | 4.1° | 180.0° |
| C16 | C15 | H3 | H4 | 117.1° | 120.0° |
| C15 | C16 | H5 | H6 | 120.2° | 120.0° |
| C14 | C13 | C12 | H18 | 180.0° | 180.0° |
| C13 | C14 | C20 | C10 | 0.1° | 0.3° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H2 | 179.8° | 180.0° |
| C13 | C14 | C15 | H3 | 64.9° | 30.1° |
| C13 | C14 | C15 | H4 | 53.2° | 150.0° |
| C13 | C14 | C20 | H19 | 179.9° | 179.7° |
| C20 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C20 | C10 | H19 | 180.0° | 180.0° |
| C14 | C20 | C10 | C11 | 0.1° | 0.0° |
| C14 | C20 | C10 | O09 | 179.8° | 180.0° |
| C20 | C14 | C15 | H3 | 114.9° | 150.3° |
| C20 | C14 | C15 | H4 | 127.0° | 30.3° |
| C20 | C14 | C13 | H18 | 179.9° | 179.7° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.3° |
| C13 | C12 | C11 | H1 | 179.9° | 180.0° |
| C07 | C08 | O09 | C10 | 171.6° | 180.0° |
| C07 | C08 | O09 | H16 | 119.2° | 120.1° |
| C07 | C08 | O09 | H17 | 119.2° | 120.0° |
| C08 | C07 | C06 | H12 | 50.2° | 60.0° |
| C08 | C07 | C06 | H13 | 171.6° | 60.0° |
| C08 | C07 | H14 | H15 | 119.9° | 120.0° |
| C07 | C08 | H16 | H17 | 122.2° | 120.0° |
| C20 | C10 | C11 | C12 | 0.0° | 0.2° |
| C20 | C10 | C11 | O09 | 180.0° | 179.9° |
| C20 | C10 | O09 | C08 | 2.3° | 180.0° |
| C20 | C10 | C11 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.8° |
| C12 | C11 | C10 | O09 | 179.9° | 179.7° |
| C11 | C12 | C13 | H18 | 179.8° | 180.0° |
| C16 | C17 | O18 | O19 | 179.8° | 180.0° |
| C17 | C16 | C15 | H3 | 91.6° | 60.0° |
| C17 | C16 | C15 | H4 | 26.5° | 60.0° |
| C17 | C16 | H5 | H6 | 120.2° | 120.0° |
| C16 | C17 | O19 | H24 | 179.8° | 179.9° |
| C11 | C10 | O09 | C08 | 177.6° | 0.1° |
| C10 | C11 | C12 | H2 | 179.9° | 179.8° |
| C11 | C10 | C20 | H19 | 179.9° | 180.0° |
| O09 | C10 | C11 | H1 | 0.1° | 0.1° |
| C10 | O09 | C08 | H16 | 69.2° | 59.9° |
| C10 | O09 | C08 | H17 | 52.4° | 60.0° |
| O09 | C10 | C20 | H19 | 0.1° | 0.0° |
| O09 | C08 | C07 | H14 | 57.6° | 60.0° |
| O09 | C08 | C07 | H15 | 177.4° | 60.0° |
| O09 | C08 | H16 | H17 | 122.2° | 119.9° |
| O18 | C17 | C16 | H5 | 64.0° | 120.0° |
| O18 | C17 | C16 | H6 | 56.1° | 120.0° |
| O18 | C17 | O19 | H24 | 0.0° | 0.0° |
| O19 | C17 | C16 | H5 | 115.8° | 60.1° |
| O19 | C17 | C16 | H6 | 124.1° | 59.9° |
| H1 | C11 | C12 | H2 | 0.1° | 0.0° |
| H2 | C12 | C13 | H18 | 0.2° | 0.0° |
| H3 | C15 | C16 | H5 | 148.4° | 60.0° |
| H3 | C15 | C16 | H6 | 28.3° | 180.0° |
| H4 | C15 | C16 | H5 | 93.4° | 180.0° |
| H4 | C15 | C16 | H6 | 146.5° | 60.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | C02 | H10 | 60.2° | 60.0° |
| H7 | C01 | C02 | H11 | 60.2° | 60.0° |
| H8 | C01 | C02 | H10 | 179.8° | 60.0° |
| H8 | C01 | C02 | H11 | 59.8° | 180.0° |
| H9 | C01 | C02 | H10 | 59.8° | 179.9° |
| H9 | C01 | C02 | H11 | 179.8° | 60.0° |
| H12 | C06 | C07 | H14 | 69.8° | 60.0° |
| H12 | C06 | C07 | H15 | 170.3° | 180.0° |
| H13 | C06 | C07 | H14 | 51.6° | 180.0° |
| H13 | C06 | C07 | H15 | 68.3° | 60.0° |
| H14 | C07 | C08 | H16 | 61.7° | 179.9° |
| H14 | C07 | C08 | H17 | 176.8° | 60.0° |
| H15 | C07 | C08 | H16 | 58.2° | 60.1° |
| H15 | C07 | C08 | H17 | 63.3° | 179.9° |
